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HfZrP

Alexandria ALEX

Alex-ID: agm005672044 · Space group: P4_2/m (#84)

Basic Information

Formula
HfZrP
Alex-ID
agm005672044
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
250.53
ų
Cell a
3.7192
Å
Cell b
8.2075
Å
Cell c
8.2073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZrP
Hf
4.00 · 33.3%
Zr
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3634
eV/atom
Formation energy
-0.6885
eV/atom
Corrected total energy
-103.9084
eV
Raw total energy
-103.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
8.0740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8773_spg84

Decomposition

Hf2P Zr14P9 Hf3P

Computed at

2023-06-18 06:38:17.603131

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672044).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005672044
data_agm005672044
_cell_length_a     3.71920
_cell_length_b     8.20747
_cell_length_c     8.20731
_cell_angle_alpha  89.99984
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       250.53001
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hf1 Hf 0.50000 0.83309 0.13269 1.00000
  Hf2 Hf 0.50000 0.16691 0.86731 1.00000
  Hf3 Hf 0.00000 0.13269 0.16692 1.00000
  Hf4 Hf 1.00000 0.86731 0.83308 1.00000
  Zr1 Zr 0.50000 0.72478 0.53117 1.00000
  Zr2 Zr 0.00000 0.46883 0.72480 1.00000
  Zr3 Zr 1.00000 0.53117 0.27519 1.00000
  Zr4 Zr 0.50000 0.27522 0.46883 1.00000
  P1 P 0.50000 0.34704 0.14770 1.00000
  P2 P 0.00000 0.85229 0.34705 1.00000
  P3 P 1.00000 0.14771 0.65295 1.00000
  P4 P 0.50000 0.65296 0.85230 1.00000
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